Details of the Drug

General Information of Drug (ID: DMOJ92D)

• Drug Name: DMI-bisphosphate
• Synonyms: D-myo-inositol 3,4-bisphosphate; Inositol 3,4-bisphosphate; SCHEMBL2044892; 1D-myo-Inositol 3,4-bisphosphate; 1D-myo-inositol 3,4-bis(dihydrogen phosphate); 1L-myo-inositol 1,6-bis(dihydrogen phosphate); 23410-61-9; 69256-53-7; AC1L98W7; C04063; CHEBI:28858; CTK2F6528; [(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-phosphonooxy-cyclohexyl]oxyphosphonic acid; [(1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl] dihydrogen phosphate
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 340.12
  Logarithm of the Partition Coefficient (xlogp); -5.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C6H14O12P2
  IUPAC Name: [(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl] dihydrogen phosphate
  Canonical SMILES: C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
  InChI: MCKAJXMRULSUKI-CNWJWELYSA-N
  InChIKey: 1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
• Cross-matching ID:
  PubChem CID: 440211
  ChEBI ID: CHEBI:28858
  CAS Number: 69256-53-7
  INTEDE ID: DR2092

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Inositol polyphosphate 4-phosphatase I (INPP4A) Main DME	DEBJ2NL	INP4A_HUMAN	Substrate	[1]

References

• [1] The cDNA cloning and characterization of inositol polyphosphate 4-phosphatase type II. Evidence for conserved alternative splicing in the 4-phosphatase family. J Biol Chem. 1997 Sep 19;272(38):23859-64.